GENERAL INFO

Title: 000246781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -444.164476973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2939 -3.5797 -0.2862 4.2612

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5558 -75.1146 -64.7893 -9.5648 -1.0352 -1.7969

JOB |

Energies

Energy Value Units
SCF Done: -444.164418103 Eh
Zero-point correction 0.225299 Eh
Thermal correction to Energy 0.237026 Eh
Thermal correction to Enthalpy 0.237971 Eh
Thermal correction to Gibbs Free Energy 0.187105 Eh
Sum of electronic and zero-point Energies -443.939119 Eh
Sum of electronic and thermal Energies -443.927392 Eh
Sum of electronic and thermal Enthalpies -443.926448 Eh
Sum of electronic and thermal Free Energies -443.977313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1022 -3.5837 0.9468 4.2613

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6327 -75.4503 -65.9592 9.0643 -2.7478 4.0707

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